1-{5-[(4-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol

• ChemBase编号: 561990
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccc(cc1)O)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H32N4O4/c1-35-23-6-2-4-20(14-23)16-31-25-11-13-29(15-19-7-9-21(32)10-8-19)18-24(25)26(28-31)27(34)30-12-3-5-22(33)17-30/h2,4,6-10,14,22,32-33H,3,5,11-13,15-18H2,1H3
• InChIKey: ITEUJDISBRIMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC传统名: 1-{5-[(4-hydroxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• 别名: 1-{[5-(4-hydroxybenzyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 9.490456
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1245394
• LogD (pH = 7.4): 2.4021564
• Log P: 2.5207057
• 摩尔折射率: 146.4742 cm^3
• 极化性: 51.23166 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.04
• LOG S: -4.0
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 5